methyl (4E,6Z,9Z,12Z,14E,16S,18Z)-16-hydroxyhenicosa-4,6,9,12,14,18-hexaenoate

C22H32O3 — CID 89234678

About methyl (4E,6Z,9Z,12Z,14E,16S,18Z)-16-hydroxyhenicosa-4,6,9,12,14,18-hexaenoate

methyl (4E,6Z,9Z,12Z,14E,16S,18Z)-16-hydroxyhenicosa-4,6,9,12,14,18-hexaenoate (PubChem CID 89234678) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is methyl (4E,6Z,9Z,12Z,14E,16S,18Z)-16-hydroxyhenicosa-4,6,9,12,14,18-hexaenoate.

Molecular Properties

• Compound Name: methyl (4E,6Z,9Z,12Z,14E,16S,18Z)-16-hydroxyhenicosa-4,6,9,12,14,18-hexaenoate
• PubChem CID: 89234678
• Molecular Formula: C22H32O3
• Molecular Weight: 344.50 g/mol
• Exact Mass: 344.24
• IUPAC Name: methyl (4E,6Z,9Z,12Z,14E,16S,18Z)-16-hydroxyhenicosa-4,6,9,12,14,18-hexaenoate
• SMILES: CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C/C=C\C=C\CCC(=O)OC
• InChI: InChI=1S/C22H32O3/c1-3-4-15-18-21(23)19-16-13-11-9-7-5-6-8-10-12-14-17-20-22(24)25-2/h4-5,7-8,10-16,19,21,23H,3,6,9,17-18,20H2,1-2H3/b7-5-,10-8-,13-11-,14-12+,15-4-,19-16+/t21-/m0/s1
• InChIKey: SOGFEEGWDMQTDM-HLUUTVKKSA-N
• XLogP: 5.22
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	344.50
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4E,6Z,9Z,12Z,14E,16S,18Z)-16-hydroxyhenicosa-4,6,9,12,14,18-hexaenoate?

The IUPAC name of methyl (4E,6Z,9Z,12Z,14E,16S,18Z)-16-hydroxyhenicosa-4,6,9,12,14,18-hexaenoate (CID 89234678) is methyl (4E,6Z,9Z,12Z,14E,16S,18Z)-16-hydroxyhenicosa-4,6,9,12,14,18-hexaenoate.

What is the SMILES notation for methyl (4E,6Z,9Z,12Z,14E,16S,18Z)-16-hydroxyhenicosa-4,6,9,12,14,18-hexaenoate?

The canonical SMILES for methyl (4E,6Z,9Z,12Z,14E,16S,18Z)-16-hydroxyhenicosa-4,6,9,12,14,18-hexaenoate is CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C/C=C\C=C\CCC(=O)OC.

What is the InChIKey of methyl (4E,6Z,9Z,12Z,14E,16S,18Z)-16-hydroxyhenicosa-4,6,9,12,14,18-hexaenoate?

The InChIKey is SOGFEEGWDMQTDM-HLUUTVKKSA-N. The full InChI is InChI=1S/C22H32O3/c1-3-4-15-18-21(23)19-16-13-11-9-7-5-6-8-10-12-14-17-20-22(24)25-2/h4-5,7-8,10-16,19,21,23H,3,6,9,17-18,20H2,1-2H3/b7-5-,10-8-,13-11-,14-12+,15-4-,19-16+/t21-/m0/s1.

What are the key properties of methyl (4E,6Z,9Z,12Z,14E,16S,18Z)-16-hydroxyhenicosa-4,6,9,12,14,18-hexaenoate?

methyl (4E,6Z,9Z,12Z,14E,16S,18Z)-16-hydroxyhenicosa-4,6,9,12,14,18-hexaenoate has a molecular weight of 344.50 g/mol, XLogP of 5.22, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4E,6Z,9Z,12Z,14E,16S,18Z)-16-hydroxyhenicosa-4,6,9,12,14,18-hexaenoate is sourced from PubChem (CID 89234678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).